Thermal conductivity of periclase (MgO) from first principles

Physical Review Letters

Volumn 104, Issue 20, 2010, Pages

  Stackhouse, Stephen ^a   Stixrude, Lars ^b   Karki, Bijaya B ^c,d  

^a UNIVERSITY OF MICHIGAN   (United States)

^b UNIVERSITY COLLEGE LONDON   (United Kingdom)

^c Louisiana State University   (United States)

^d LOUISIANA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CORE-MANTLE BOUNDARY; DENSITY DERIVATIVES; EARTH'S CORE; EXPERIMENTAL DATA; FIRST-PRINCIPLES; FIRST-PRINCIPLES CALCULATION; LATTICE THERMAL CONDUCTIVITY; LOWER PRESSURES; NONEQUILIBRIUM MOLECULAR DYNAMICS METHODS; PERICLASE;

MOLECULAR DYNAMICS; THERMOANALYSIS;

THERMAL CONDUCTIVITY;

EID: 77952514304     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.104.208501     Document Type: Article

References (33)

1. B.A. Buffett, Geophys. Res. Lett. 29, 1566 (2002). GPRLAJ 0094-8276 10.1029/2001GL014649
2. J.B. Naliboff and L.H. Kellogg, Geophys. Res. Lett. 33, L12S09 (2006). GPRLAJ 0094-8276 10.1029/2006GL025717
3. L. Stixrude, R.J. Hemley, and H.K. Mao, Science 257, 1099 (1992). SCIEAS 0036-8075 10.1126/science.257.5073.1099
4. A.F. Goncharov, P. Beck, V.V. Struzhkin, B.D. Haugen, and S.D. Jacobsen, Phys. Earth Planet. Inter. PEPIAM 0031-9201 174, 24 (2009). 10.1016/j.pepi.2008. 07.033
5. R.G. Ross, P. Andersson, B. Sundqvist, and G. Backstrom, Rep. Prog. Phys. 47, 1347 (1984). RPPHAG 0034-4885 10.1088/0034-4885/47/10/002
6. M. Manga and R. Jeanloz, J. Geophys. Res. 102, 2999 (1997). JGREA2 0148-0227 10.1029/96JB02696
7. A.M. Hofmeister, Proc. Natl. Acad. Sci. U.S.A. PNASA6 0027-8424 104, 9192 (2007). 10.1073/pnas.0610734104
8. B.B. Karki, L. Stixrude, S.J. Clark, M.C. Warren, G.J. Ackland, and J. Crain, Am. Mineral. AMMIAY 0003-004X 82, 51 (1997).
9. B.B. Karki, R.M. Wentzcovitch, S. de Gironcoli, and S. Baroni, Science 286, 1705 (1999). SCIEAS 0036-8075 10.1126/science.286.5445.1705
10. N. de Koker and L. Stixrude, Geophys. J. Int. 178, 162 (2009). GJINEA 0956-540X 10.1111/j.1365-246X.2009.04142.x
11. D. Alfè, Phys. Rev. Lett. 94, 235701 (2005). PRLTAO 0031-9007 10.1103/PhysRevLett.94.235701
12. F. Müller-Plathe, J. Chem. Phys. 106, 6082 (1997). JCPSA6 0021-9606 10.1063/1.473271
13. C. Nieto-Draghi and J.B. Avalos, Mol. Phys. 101, 2303 (2003). MOPHAM 0026-8976 10.1080/0026897031000154338
14. A.J.C. Ladd, B. Moran, and W.G. Hoover, Phys. Rev. B PRBMDO 0163-1829 34, 5058 (1986). 10.1103/PhysRevB.34.5058
15. P.K. Schelling, S.R. Phillpot, and P. Keblinski, Phys. Rev. B PRBMDO 0163-1829 65, 144306 (2002). 10.1103/PhysRevB.65.144306
16. X.W. Zhou, S. Aubry, R.E. Jones, A. Greenstein, and P.K. Schelling, Phys. Rev. B PRBMDO 1098-0121 79, 115201 (2009). 10.1103/PhysRevB.79.115201
17. G. Kresse and J. Furthmuller, Phys. Rev. B PRBMDO 0163-1829 54, 11169 (1996). 10.1103/PhysRevB.54.11169
18. D.M. Ceperley and B.J. Alder, Phys. Rev. Lett. 45, 566 (1980). PRLTAO 0031-9007 10.1103/PhysRevLett.45.566
19. G. Kresse and J. Hafner, J. Phys. Condens. Matter JCOMEL 0953-8984 6, 8245 (1994). 10.1088/0953-8984/6/40/015
20. S. Nosé, J. Chem. Phys. 81, 511 (1984). JCPSA6 0021-9606 10.1063/1.447334
21. See supplementary material at http://link.aps.org/supplemental/10.1103/ PhysRevLett.104.208501 for further calculation details.
22. H. Flyvbjerg and H.G. Petersen, J. Chem. Phys. 91, 461 (1989). JCPSA6 0021-9606 10.1063/1.457480
23. G.A. Slack, in Solid State Physics, edited by, F. Seitz, D. Turnbull, and, H. Ehrenreich, (Academic, New York, 1979), Vol. 34, pp. 1-70.
24. R.E. Cohen, Rev. High Pres. Sci. Tech. 7, 160 (1998). 0917-639X
25. P. Shukla, T. Watanabe, J.C. Nino, J.S. Tulenko, and S.R. Phillpot, J. Nucl. Mater. 380, 1 (2008). JNUMAM 0022-3115 10.1016/j.jnucmat.2008.06.043
26. N. de Koker, Phys. Rev. Lett. 103, 125902 (2009). PRLTAO 0031-9007 10.1103/PhysRevLett.103.125902
27. T. Katsura, Phys. Earth Planet. Inter. PEPIAM 0031-9201 101, 73 (1997). 10.1016/S0031-9201(96)03223-2
28. J.M. Brown, Geophys. Res. Lett. 13, 1509 (1986). GPRLAJ 0094-8276 10.1029/GL013i013p01509
29. A.F. Goncharov, V.V. Struzhkin, and S.D. Jacobsen, Science 312, 1205 (2006). SCIEAS 0036-8075 10.1126/science.1125622
30. A.M. Hofmeister, Science 283, 1699 (1999). SCIEAS 0036-8075 10.1126/science.283.5408.1699
31. H. Kanamori, N. Fujii, and H. Mizutani, J. Geophys. Res. 73, 595 (1968). JGREA2 0148-0227 10.1029/JB073i002p00595
32. A.M. Hofmeister and D.A. Yuen, J. Geodyn. 44, 186 (2007). JOGEE7 0264-3707 10.1016/j.jog.2007.03.002
33. L. Stixrude, N. de Koker, N. Sun, M. Mookherjee, and B.B. Karki, Earth Planet. Sci. Lett. 278, 226 (2009). EPSLA2 0012-821X 10.1016/j.epsl.2008.12.006